CID 392212

Nsc692345

Structural Information

Molecular Formula
C29H30N6O6
SMILES
CC(=O)NC1CC2=C(C3=C(CC(NC(=O)CNC(=O)CNC1=O)C(=O)OC)C4=CC=CC=C4N3)NC5=CC=CC=C25
InChI
InChI=1S/C29H30N6O6/c1-15(36)32-22-11-18-16-7-3-5-9-20(16)34-26(18)27-19(17-8-4-6-10-21(17)35-27)12-23(29(40)41-2)33-25(38)14-30-24(37)13-31-28(22)39/h3-10,22-23,34-35H,11-14H2,1-2H3,(H,30,37)(H,31,39)(H,32,36)(H,33,38)
InChIKey
USZAAVFAAQGNLS-UHFFFAOYSA-N
Compound name
methyl 21-acetamido-14,17,20-trioxo-3,13,16,19,30-pentazapentacyclo[21.7.0.02,10.04,9.024,29]triaconta-1(23),2(10),4,6,8,24,26,28-octaene-12-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.22266 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.22994 223.5
[M+Na]+ 581.21188 227.7
[M-H]- 557.21538 219.7
[M+NH4]+ 576.25648 222.0
[M+K]+ 597.18582 221.6
[M+H-H2O]+ 541.21992 219.3
[M+HCOO]- 603.22086 225.3
[M+CH3COO]- 617.23651 225.1
[M+Na-2H]- 579.19733 219.1
[M]+ 558.22211 215.8
[M]- 558.22321 215.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.